Record Information
Version1.0
Creation date2010-04-08 22:12:40 UTC
Update date2015-07-20 23:32:57 UTC
Primary IDFDB016821
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAllyl anthranilate
DescriptionFlavour ingredient
CAS Number7493-63-2
Structure
Thumb
Synonyms
SynonymSource
2-Propenyl 2-aminobenzoic acidGenerator
2-Propen-1-yl 2-aminobenzoateHMDB
2-Propen-1-yl anthranilateHMDB
Allyl 2-aminobenzoateHMDB
Allyl anthranilateHMDB
Allyl O-aminobenzoateHMDB
Anthranilic acid, allyl esterHMDB
Anthranilic acid, allyl ester (8ci)HMDB
Benzoic acid, 2-amino-, 2-propenyl esterHMDB
Vinyl carbinyl anthranilateHMDB
Prop-2-en-1-yl 2-aminobenzoic acidGenerator
2-Propenyl 2-aminobenzoatedb_source
Allyl o-aminobenzoatebiospider
FEMA 2020db_source
Predicted Properties
PropertyValueSource
Water Solubility4.05 g/LALOGPS
logP1.76ALOGPS
logP2.53ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)19.39ChemAxon
pKa (Strongest Basic)2.16ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity51.95 m³·mol⁻¹ChemAxon
Polarizability18.7 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H11NO2
IUPAC nameprop-2-en-1-yl 2-aminobenzoate
InChI IdentifierInChI=1S/C10H11NO2/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2
InChI KeyUCANFCXAKYMFGA-UHFFFAOYSA-N
Isomeric SMILESNC1=CC=CC=C1C(=O)OCC=C
Average Molecular Weight177.1998
Monoisotopic Molecular Weight177.078978601
Classification
Description belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.78%; H 6.26%; N 7.90%; O 18.06%DFC
Melting PointNot Available
Boiling PointBp2 105°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0103-3900000000-12a46495a65d9dee99e0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01dl-7900000000-b1419121142cd4687b33View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0103-3900000000-12a46495a65d9dee99e0View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-01dl-7900000000-b1419121142cd4687b33View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9400000000-75ed8033f672d4836b7bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01tc-3900000000-293d19497d1ce9de67a6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9400000000-1f6caf2e4cf352ac7e22View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-0a86d2a7c694d759049cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-3900000000-8b065f796a9a1be1ad0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000f-8900000000-af5f5d929c8b4ce3db27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9200000000-0cc8276ac3562d5184dbView in MoNA
ChemSpider ID22541
ChEMBL IDCHEMBL1606698
KEGG Compound IDNot Available
Pubchem Compound ID24116
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37693
CRC / DFC (Dictionary of Food Compounds) IDBLS86-X:KTL18-U
EAFUS ID94
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1002291
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
leaf
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
floral
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
grape
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference